Flavanoids from Saraca asoca- Ideal Medication for Breast Cancer: A Molecular Simulation Approach
Journal Title: Biomedical Journal of Scientific & Technical Research (BJSTR) - Year 2017, Vol 1, Issue 6
Abstract
Breast cancer is one of the major causes of mortality in women. The estrogen receptor becomes positive in such patients. Many of the currently available anti breast cancer drugs produces severe side effects. It demands natural products with low toxicity to fight against estrogen receptor. In this point, we tried to establish antiestrogen potential of some natural flavonoids from the bark of Saraca asoca. The vitality of these drugs is well described in terms of pharmacokinetic parameters and molecular orbital analysis. In the light of molecular simulation studies we reports a set of lead compounds having natural origin in the treatment of breast cancer. Breast cancer is one of the most widely affected malignancies in women, with 2,52,710 new case reports and death of 40,610 in 2016 [1]. It is well known that breast cancer is associated with steroid hormone estrogen receptor (ER) and it becomes the best target for the development of therapeutics [2]. Tamoxifen is one of the commonly used antiestrogens in the treatment of breast cancer, which act as a selective estrogen receptor modulator (SERM) [3]. But it harmfully affects oncologic, musculoskeletal, metabolic, hepatic, cardiovascular and even nervous systems [4- 9]. Hence it is necessary to suggest natural medications which are of low toxicity than tamoxifen for the metastasis in breast cancer. Saraca asoca possess various medicinal values, its stem bark is the principal constituent of major ayurvedic preparations for leucorrhoea, haematuria, menorrhagia and other diseases of the female genitourinary system [10]. Saraca asoca was extensively interpreted for its anti platelet aggregation, cytotoxic, anti inflammatory anti acne and anti oxidant activities [11-15]. The dried bark extract of Ashoka mainly contains lignan glycosides and flavonoids [16]. The flavanoids includes catechin monomers such as catechin, epicatechin, epigallocatechin, leococyanidin, gallocatechin and leucopelargonidin [17]. The importance of three dominant polyphenolic catechins-epigallocatechin, epigallocatechin gallate and epicatechin gallate in breast cancer cell proliferation was reported in 2002 [18]. Ryoko et al. studied the simultaneous effect of tea catechins in anti estrogenic activity [19]. As part of our interst in the development natural anticancer therapeutics, we are concentrating to elaborate the ER inhibitory activities of monomeric catechins from Saraca asoca and defined it as an ideal medication for breast cancer based molecular simulation studies. Methodology The crystal structure of ER (PDB ID: 3OS8) was retrieved from RCSB Protein Data Bank [20]. The X-ray crystal structure has a resolution of 2.03Å and it contains 258 amino acids. It was cleaned and prepared for docking studies using Protein preparation wizard of Schrodinger suite 2017-2 [21]. The different conformers of the ligands-catechin(+) (1), catechin(-) (2), epicatechin(+) (3), epicatechin(-) (4), epigallocatechin(+) (5), epigallocatechin(-) (6), leucocyanidin(+) (7), gallocatechin(+) (8), gallocatechin(-) (9) and leucopelargonidin(+) (10) were prepared by ligprep and their absorption, distribution, metabolism, excretion and toxicity(ADME/T) were described by QikProp analysis. The prepared ligands were docked against the 3OS8 using Glide programme of Schrodinger suite and the compounds were screened based on D-score and G-score values.
Authors and Affiliations
Sherin DR, Manojkumar TK
Keywords
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- EP ID EP582182
- DOI 10.26717/BJSTR.2017.01.000533
- Views 161
- Downloads 0
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